Changeset 918
- Timestamp:
- May 17, 2013 11:27:25 AM (10 years ago)
- Location:
- trunk
- Files:
-
- 3 edited
-
GSASIIrestrGUI.py (modified) (15 diffs)
-
GSASIIstruct.py (modified) (2 diffs)
-
testDeriv.py (modified) (2 diffs)
Legend:
- Unmodified
- Added
- Removed
-
trunk/GSASIIrestrGUI.py
r906 r918 862 862 rowLabels = [] 863 863 bad = [] 864 Types = [wg.GRID_VALUE_STRING,]+ 3*[wg.GRID_VALUE_FLOAT+':10,3',]864 Types = [wg.GRID_VALUE_STRING,]+4*[wg.GRID_VALUE_FLOAT+':10,3',] 865 865 if 'macro' in General['Type']: 866 colLabels = ['(res) A - (res) B','calc','obs','esd' ]866 colLabels = ['(res) A - (res) B','calc','obs','esd','delt/sig'] 867 867 for i,[indx,ops,obs,esd] in enumerate(bondList): 868 868 try: … … 873 873 XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3)) 874 874 calc = G2mth.getRestDist(XYZ,Amat) 875 table.append([name[:-3],calc,obs,esd ])875 table.append([name[:-3],calc,obs,esd,(obs-calc)/esd]) 876 876 rowLabels.append(str(i)) 877 877 except KeyError: … … 879 879 bad.append(i) 880 880 else: 881 colLabels = ['A+SymOp - B+SymOp','calc','obs','esd' ]881 colLabels = ['A+SymOp - B+SymOp','calc','obs','esd','delt/sig'] 882 882 for i,[indx,ops,obs,esd] in enumerate(bondList): 883 883 try: … … 886 886 XYZ = G2mth.getSyXYZ(XYZ,ops,SGData) 887 887 calc = G2mth.getRestDist(XYZ,Amat) 888 table.append([names[0]+'+('+ops[0]+') - '+names[1]+'+('+ops[1]+')',calc,obs,esd ])888 table.append([names[0]+'+('+ops[0]+') - '+names[1]+'+('+ops[1]+')',calc,obs,esd,(obs-calc)/esd]) 889 889 rowLabels.append(str(i)) 890 890 except KeyError: … … 900 900 Bonds.AutoSizeColumns(False) 901 901 for r in range(len(bondList)): 902 for c in range(2):902 for c in [0,1,4]: 903 903 Bonds.SetReadOnly(r,c,True) 904 904 Bonds.SetCellStyle(r,c,VERY_LIGHT_GREY,True) … … 983 983 rowLabels = [] 984 984 bad = [] 985 Types = [wg.GRID_VALUE_STRING,]+ 3*[wg.GRID_VALUE_FLOAT+':10,2',]985 Types = [wg.GRID_VALUE_STRING,]+4*[wg.GRID_VALUE_FLOAT+':10,2',] 986 986 if 'macro' in General['Type']: 987 colLabels = ['(res) A - (res) B - (res) C','calc','obs','esd' ]987 colLabels = ['(res) A - (res) B - (res) C','calc','obs','esd','delt/sig'] 988 988 for i,[indx,ops,obs,esd] in enumerate(angleList): 989 989 try: … … 994 994 XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3)) 995 995 calc = G2mth.getRestAngle(XYZ,Amat) 996 table.append([name[:-3],calc,obs,esd ])996 table.append([name[:-3],calc,obs,esd,(obs-calc)/esd]) 997 997 rowLabels.append(str(i)) 998 998 except KeyError: … … 1000 1000 bad.append(i) 1001 1001 else: 1002 colLabels = ['A+SymOp - B+SymOp - C+SymOp','calc','obs','esd' ]1002 colLabels = ['A+SymOp - B+SymOp - C+SymOp','calc','obs','esd','delt/sig'] 1003 1003 for i,[indx,ops,obs,esd] in enumerate(angleList): 1004 1004 try: … … 1009 1009 XYZ = G2mth.getSyXYZ(XYZ,ops,SGData) 1010 1010 calc = G2mth.getRestAngle(XYZ,Amat) 1011 table.append([name,calc,obs,esd ])1011 table.append([name,calc,obs,esd,(obs-calc)/esd]) 1012 1012 rowLabels.append(str(i)) 1013 1013 except KeyError: … … 1023 1023 Angles.AutoSizeColumns(False) 1024 1024 for r in range(len(angleList)): 1025 for c in range(2):1025 for c in [0,1,4]: 1026 1026 Angles.SetReadOnly(r,c,True) 1027 1027 Angles.SetCellStyle(r,c,VERY_LIGHT_GREY,True) … … 1226 1226 rowLabels = [] 1227 1227 bad = [] 1228 Types = [wg.GRID_VALUE_STRING,]+ 3*[wg.GRID_VALUE_FLOAT+':10,2',]1228 Types = [wg.GRID_VALUE_STRING,]+4*[wg.GRID_VALUE_FLOAT+':10,2',] 1229 1229 if 'macro' in General['Type']: 1230 colLabels = ['(res) O (res) A (res) B (res) C','calc','obs','esd' ]1230 colLabels = ['(res) O (res) A (res) B (res) C','calc','obs','esd','delt/sig'] 1231 1231 for i,[indx,ops,obs,esd] in enumerate(volumeList): 1232 1232 try: … … 1237 1237 XYZ = np.array(G2mth.GetAtomItemsById(Atoms,AtLookUp,indx,cx,3)) 1238 1238 calc = G2mth.getRestChiral(XYZ,Amat) 1239 table.append([name,calc,obs,esd ])1239 table.append([name,calc,obs,esd,(obs-calc)/esd]]) 1240 1240 rowLabels.append(str(i)) 1241 1241 except KeyError: … … 1243 1243 bad.append(i) 1244 1244 else: 1245 colLabels = ['O+SymOp A+SymOp B+SymOp C+SymOp)','calc','obs','esd' ]1245 colLabels = ['O+SymOp A+SymOp B+SymOp C+SymOp)','calc','obs','esd','delt/sig'] 1246 1246 for i,[indx,ops,obs,esd] in enumerate(volumeList): 1247 1247 try: … … 1252 1252 XYZ = G2mth.getSyXYZ(XYZ,ops,SGData) 1253 1253 calc = G2mth.getRestChiral(XYZ,Amat) 1254 table.append([name,calc,obs,esd ])1254 table.append([name,calc,obs,esd,(obs-calc)/esd]]) 1255 1255 rowLabels.append(str(i)) 1256 1256 except KeyError: … … 1266 1266 Volumes.AutoSizeColumns(False) 1267 1267 for r in range(len(volumeList)): 1268 for c in range(2):1268 for c in [0,1,4]: 1269 1269 Volumes.SetReadOnly(r,c,True) 1270 1270 Volumes.SetCellStyle(r,c,VERY_LIGHT_GREY,True) -
trunk/GSASIIstruct.py
r917 r918 37 37 38 38 ateln2 = 8.0*math.log(2.0) 39 DEBUG = False39 DEBUG = True 40 40 41 41 def GetControls(GPXfile): … … 4441 4441 #needs: values,HistoPhases,parmDict,varylist,calcControls,pawleyLookup 4442 4442 import cPickle 4443 fl = open(' structTestdata.dat','wb')4443 fl = open('testDeriv.dat','wb') 4444 4444 cPickle.dump(result[0],fl,1) 4445 4445 cPickle.dump([Histograms,Phases,restraintDict,rigidbodyDict],fl,1) -
trunk/testDeriv.py
r917 r918 34 34 self.testDerivMenu = wx.MenuBar() 35 35 self.File = wx.Menu(title='') 36 self.File.Append(help='Open structTestdata.dat', id=wxID_FILEOPEN,37 kind=wx.ITEM_NORMAL,text='Open structTestdatafile')36 self.File.Append(help='Open testDeriv.dat', id=wxID_FILEOPEN, 37 kind=wx.ITEM_NORMAL,text='Open testDeriv.dat file') 38 38 self.File.Append(help='Make derivative plots',id=wxID_MAKEPLOTS, 39 39 kind=wx.ITEM_NORMAL,text='Make plots') 40 self.File.Append(help='Exit from scanCCD', id=wxID_FILEEXIT, kind=wx.ITEM_NORMAL,40 self.File.Append(help='Exit from testDeriv', id=wxID_FILEEXIT, kind=wx.ITEM_NORMAL, 41 41 text='Exit') 42 42 self.Bind(wx.EVT_MENU, self.OnTestRead, id=wxID_FILEOPEN) … … 65 65 66 66 def OnTestRead(self,event): 67 dlg = wx.FileDialog(self, 'Open structTestdata.dat file', '.', 'structTestdata.dat')67 dlg = wx.FileDialog(self, 'Open testDeriv.dat file', '.', 'testDeriv.dat') 68 68 if self.dirname: 69 69 dlg.SetDirectory(self.dirname)
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